methyl 6-[(3-hydroxyphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 375801
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CN(Cc1cc(O)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCc2c(C1)cccc2)Cc1cccc(c1)O
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-21-10-11-26(14-17-5-4-8-20(28)13-17)16-22(21)33-25(23)34(30,31)27-12-9-18-6-2-3-7-19(18)15-27/h2-8,13,28H,9-12,14-16H2,1H3
• InChIKey: BCZRCLDYGYJFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-hydroxyphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-6-[(3-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-6-(3-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.416147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9886093
• LogD (pH = 7.4): 4.2662907
• Log P: 4.2755375
• 摩尔折射率: 132.4524 cm^3
• 极化性: 51.412773 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.17
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4